EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID3072377

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID3072377


InChI Key	YTNNSUYQMZKRFE-UHFFFAOYSA-N
Smiles	CCCCCCCCCCOc1cc2c3c(ccc4c5c6c7c(cc5)C(=O)c5ccccc5c7cc(OCCCCCCCCCC)c6c1c34)C(=O)c1c2cccc1
InChI	InChI=1S/C54H56O4/c1-3-5-7-9-11-13-15-21-31-57-45-33-43-35-23-17-19-25-39(35)53(55)41-29-27-37-38-28-30-42-48-44(36-24-18-20-26-40(36)54(42)56)34-46(52(50(38)48)51(45)49(37)47(41)43)58-32-22-16-14-12-10-8-6-4-2/h17-20,23-30,33-34H,3-16,21-22,31-32H2,1-2H3

InChI Key

YTNNSUYQMZKRFE-UHFFFAOYSA-N

Smiles

CCCCCCCCCCOc1cc2c3c(ccc4c5c6c7c(cc5)C(=O)c5ccccc5c7cc(OCCCCCCCCCC)c6c1c34)C(=O)c1c2cccc1

InChI

InChI=1S/C54H56O4/c1-3-5-7-9-11-13-15-21-31-57-45-33-43-35-23-17-19-25-39(35)53(55)41-29-27-37-38-28-30-42-48-44(36-24-18-20-26-40(36)54(42)56)34-46(52(50(38)48)51(45)49(37)47(41)43)58-32-22-16-14-12-10-8-6-4-2/h17-20,23-30,33-34H,3-16,21-22,31-32H2,1-2H3

Property Name	Value
Molecular Formula	C54H56O4
Molecular Weight	768.42
AlogP	15.2
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	20.0
Polar Surface Area	52.6
Heavy Atoms	58.0

Property Name

Value

Molecular Formula

C54H56O4

Molecular Weight

768.42

AlogP

15.2

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

20.0

Polar Surface Area

52.6

Heavy Atoms

58.0

Resources	Reference
CAS NUMBER	71550-33-9
NORMAN SUSDAT
PubChem	172825
ChemSpider	150950.0

Resources

Reference

CAS NUMBER

71550-33-9

NORMAN SUSDAT

PubChem

172825

ChemSpider

150950.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

ANTHRA[9,1,2-CDE]BENZO[RST]PENTAPHENE-5,10-DIONE, 16,17-BIS(DECYLOXY)-

Structure

Physicochemical Descriptors

Cross References